Found 351 results

Search term: MF = 'C_{17}H_{15}Cl_{2}NO_{5}'
ChemSpider 2D Image | 4-(2,3-Dichlorophenyl)-5-(ethoxycarbonyl)-2-(hydroxymethyl)-6-methylnicotinic acid | C17H15Cl2NO5

4-(2,3-Dichlorophenyl)-5-(ethoxycarbonyl)-2-(hydroxymethyl)-6-methylnicotinic acid

  • Molecular FormulaC17H15Cl2NO5
  • Average mass384.211 Da
  • Monoisotopic mass383.032715 Da
  • ChemSpider ID8221096

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3,5-Pyridinedicarboxylic acid, 4-(2,3-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-, 5-ethyl ester [ACD/Index Name]
4-(2,3-Dichlorophenyl)-5-(ethoxycarbonyl)-2-(hydroxymethyl)-6-methylnicotinic acid [ACD/IUPAC Name]
4-(2,3-Dichlorphenyl)-5-(ethoxycarbonyl)-2-(hydroxymethyl)-6-methylnicotinsäure [German] [ACD/IUPAC Name]
Acide 4-(2,3-dichlorophényl)-5-(éthoxycarbonyl)-2-(hydroxyméthyl)-6-méthylnicotinique [French] [ACD/IUPAC Name]
4-(2,3-Dichlorophenyl)-2-(hydroxymethyl)-6-methyl-3,5-pyridinedicarboxylic acid 5-ethyl ester
4-(2,3-dichlorophenyl)-5-ethoxycarbonyl-2-(hydroxymethyl)-6-methylpyridine-3-carboxylic acid
5-Carboxy-6-hydroxymethyl dehydro felodipine
96558-29-1 [RN]
AGN-PC-0MXU09
H 151/73

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 508.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 261.1±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 93.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): -0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 97 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 268.9±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.11E-014  (Modified Grain method)
    Subcooled liquid VP: 1.3E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  23.3
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.249 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-018  atm-m3/mole
   Group Method:   2.08E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.760E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -16.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6097
   Biowin2 (Non-Linear Model)     :   0.5201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0359  (months      )
   Biowin4 (Primary Survey Model) :   3.2416  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4900
   Biowin6 (MITI Non-Linear Model):   0.0706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5238
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.73E-009 Pa (1.3E-011 mm Hg)
  Log Koa (Koawin est  ): 18.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+003 
       Octanol/air (Koa) model:  1.03E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6843 E-12 cm3/molecule-sec
      Half-Life =     1.600 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  215.3
      Log Koc:  2.333 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.517E+015  hours   (2.299E+014 days)
    Half-Life from Model Lake : 6.019E+016  hours   (2.508E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.21e-007       38.4         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

    Click to predict properties on the Chemicalize site


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